methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile

C40H49N5O6 — CID 157211397

IUPACmethane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile
SMILESC.COC(=O)Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1.N#CCc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1
InChIInChI=1S/C20H24N2O4.C19H21N3O2.CH4/c1-24-20(23)14-18-5-2-17(15-21-18)16-3-6-19(7-4-16)26-13-10-22-8-11-25-12-9-22;20-8-7-18-4-1-17(15-21-18)16-2-5-19(6-3-16)24-14-11-22-9-12-23-13-10-22;/h2-7,15H,8-14H2,1H3;1-6,15H,7,9-14H2;1H4
InChIKeyARXUQDBRHSOBKB-UHFFFAOYSA-N
MW695.86 g/mol
LogP5.34
Rot. Bonds13

About methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile

methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile (PubChem CID 157211397) has the molecular formula C40H49N5O6 and a molecular weight of 695.86 g/mol. Its IUPAC name is methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Namemethane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile
PubChem CID157211397
Molecular FormulaC40H49N5O6
Molecular Weight695.86 g/mol
Exact Mass695.37
IUPAC Namemethane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile
SMILESC.COC(=O)Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1.N#CCc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1
InChIInChI=1S/C20H24N2O4.C19H21N3O2.CH4/c1-24-20(23)14-18-5-2-17(15-21-18)16-3-6-19(7-4-16)26-13-10-22-8-11-25-12-9-22;20-8-7-18-4-1-17(15-21-18)16-2-5-19(6-3-16)24-14-11-22-9-12-23-13-10-22;/h2-7,15H,8-14H2,1H3;1-6,15H,7,9-14H2;1H4
InChIKeyARXUQDBRHSOBKB-UHFFFAOYSA-N
XLogP5.34
TPSA119.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.86
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;phenylmethanamine
CID 158207902
4-[2-[4-(6-ethyl-3-pyridinyl)phenoxy]ethyl]morpholine
CID 59845977
N-benzyl-2-[5-[4-(4-morpholin-4-ylbutoxy)phenyl]-2-pyridinyl]acetamide
CID 166626298
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
ethyl 2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetate
CID 56640834
N-benzyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridine-2-carboxamide
CID 98007458
ethane;2-[5-(4-ethoxyphenyl)-2-pyridinyl]-N-[[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]methyl]acetamide
CID 143708346
N-benzyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridine-2-carboxamide;dihydrochloride
CID 163320860
4-[2-[[5-(4-methylphenyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 126471082
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;2-[5-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;N-[(3-fluorophenyl)methyl]-2-(5-phenyl-2-pyridinyl)acetamide
CID 159739530
N-[(1R)-1-cyclohexylethyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]acetamide
CID 59529223

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile?
The IUPAC name of methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile (CID 157211397) is methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile.
What is the SMILES notation for methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile?
The canonical SMILES for methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile is C.COC(=O)Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1.N#CCc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1.
What is the InChIKey of methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile?
The InChIKey is ARXUQDBRHSOBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4.C19H21N3O2.CH4/c1-24-20(23)14-18-5-2-17(15-21-18)16-3-6-19(7-4-16)26-13-10-22-8-11-25-12-9-22;20-8-7-18-4-1-17(15-21-18)16-2-5-19(6-3-16)24-14-11-22-9-12-23-13-10-22;/h2-7,15H,8-14H2,1H3;1-6,15H,7,9-14H2;1H4.
What are the key properties of methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile?
methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile has a molecular weight of 695.86 g/mol, XLogP of 5.34, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetonitrile is sourced from PubChem (CID 157211397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).